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Influences of isotopic variant and collision energy on the stereodynamics of the N(4S)+H2 reactive system

Xia Wen-Ze Yu Yong-Jiang Yang Chuang-Lu

Influences of isotopic variant and collision energy on the stereodynamics of the N(4S)+H2 reactive system

Xia Wen-Ze, Yu Yong-Jiang, Yang Chuang-Lu
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  • The influences of isotopic variant and collision energy on the stereodynamics in the N(4S)+H2 reaction are investigated by using the quasi-classical trajectory method on the calculated DMBE potential energy surface. The angular distributions of P(r), P(r) and P(r, r), which reflect the vector correlation of k-j' and k-k'-j', differential cross sections,integral cross sections are calculated and discussed in detail. Moreover,the influences of collision energy variant in a collision energy range of 25-80~kcal/mol in the three reactions N+H2,N+D2 and N+T2 are also studied The results indicate that the stereodynamic properties of the reactions are influenced by intermolecular isotope and collision energies.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11174117), the Precision Instruments Upgrading Project Fund of Shandong Province (Grant No. 2012SJGZ06), and the Science Fund of Ludong University for College Students (Grand No. 10y039)
    [1]

    Koshi M, Yoshimura M, Fukuda K, Matsui H, Saito K, Watanabe M, Imamura A, Chen C G 1990 J. Chem. Phys. 93 8703

    [2]

    Takayanagi T, Kurosaki Y, Yokoyama K 2000 Chem. Phys. Lett. 321 106

    [3]

    Zhang S W, Truong T N 2000 J. Chem. Phys. 113 5

    [4]

    Pascual R Z, Schatz G C, Lendvay G, Troya D 2002 J. Phys. Chem. A 106 4125

    [5]

    Davidson D F, Hanson R K 1990 Int. J. Chem. Kinet. 22 843

    [6]

    Poveda L A, Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867

    [7]

    Han B, Yang H, Zheng Y J, Varandas A J C 2010 Chem. Phys. Lett. 493 225

    [8]

    Adam L, Hack W, Zhu H, Qu Z W, Schinke R 2005 J. Chem. Phys. 122 114301

    [9]

    Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204

    [10]

    Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192

    [11]

    Li R J, Han K L, Li F E, Lu R C, He G Z, Lou N Q 1994 Chem. Phys. Lett. 220 281

    [12]

    Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699

    [13]

    Chu T S 2010 J. Comput. Chem. 31 1385

    [14]

    Shaferray N E, Orrewing A J, Zare R N 1995 J. Phys. Chem. 99 7591

    [15]

    Brouard M, Lambert H M, Rayner S P, Simons J P 1996 Mol. Phys. 89 403

    [16]

    Wang M L, Han K L, He G Z 1998 J .Chem. Phys. 109 9

    [17]

    Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 8

    [18]

    Chen M D, Han K L, Lou N Q 2002 J. Chem. Phys. 283 463

    [19]

    Zhang X, Han K L 2006 Int. J. Quant. Chem. 106 1815

    [20]

    Han K L, Zhang L, Xu D L, He G Z, Lou N Q 2001 J. Phys. Chem. A 105 2956

    [21]

    Zhang J P, Yang H P, Han K L, Deng W Q, He G Z, Lou N Q 1997 J. Phys. Chem. A 101 7486

    [22]

    Zhang L, Chen M D, Wang M L, Han K L 2000 J. Chem. Phys. 112 7

    [23]

    Ju L P, Han K L, Zhang J Z H 2009 J. Comput. Chem. 30 305

    [24]

    Zhang J, Chu T S, Dong S L, Yuan S P, Fu A P, Dan Y B 2011 Chin. Phys. Lett. 28 093403

    [25]

    Yu Y J, Xu Q, Xu X W 2011 Chin. Phys. B 20 123402

    [26]

    Yue X F 2012 Chin. Phys. B 21 073401

    [27]

    Zhao J, Xu Y, Meng Q T 2010 Chin. Phys. B 19 063401

    [28]

    Yue D G, Zheng X Y, Liu H, Meng Q T 2009 Chin. Phys. B 18 1479

  • [1]

    Koshi M, Yoshimura M, Fukuda K, Matsui H, Saito K, Watanabe M, Imamura A, Chen C G 1990 J. Chem. Phys. 93 8703

    [2]

    Takayanagi T, Kurosaki Y, Yokoyama K 2000 Chem. Phys. Lett. 321 106

    [3]

    Zhang S W, Truong T N 2000 J. Chem. Phys. 113 5

    [4]

    Pascual R Z, Schatz G C, Lendvay G, Troya D 2002 J. Phys. Chem. A 106 4125

    [5]

    Davidson D F, Hanson R K 1990 Int. J. Chem. Kinet. 22 843

    [6]

    Poveda L A, Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867

    [7]

    Han B, Yang H, Zheng Y J, Varandas A J C 2010 Chem. Phys. Lett. 493 225

    [8]

    Adam L, Hack W, Zhu H, Qu Z W, Schinke R 2005 J. Chem. Phys. 122 114301

    [9]

    Wang M L, Han K L, He G Z 1998 J. Phys. Chem. A 102 10204

    [10]

    Zhang W Q, Cong S L, Zhang C H, Xu X S, Chen M D 2009 J. Phys. Chem. A 113 4192

    [11]

    Li R J, Han K L, Li F E, Lu R C, He G Z, Lou N Q 1994 Chem. Phys. Lett. 220 281

    [12]

    Han K L, He G Z, Lou N Q 1996 J. Chem. Phys. 105 8699

    [13]

    Chu T S 2010 J. Comput. Chem. 31 1385

    [14]

    Shaferray N E, Orrewing A J, Zare R N 1995 J. Phys. Chem. 99 7591

    [15]

    Brouard M, Lambert H M, Rayner S P, Simons J P 1996 Mol. Phys. 89 403

    [16]

    Wang M L, Han K L, He G Z 1998 J .Chem. Phys. 109 9

    [17]

    Chen M D, Han K L, Lou N Q 2003 J. Chem. Phys. 118 8

    [18]

    Chen M D, Han K L, Lou N Q 2002 J. Chem. Phys. 283 463

    [19]

    Zhang X, Han K L 2006 Int. J. Quant. Chem. 106 1815

    [20]

    Han K L, Zhang L, Xu D L, He G Z, Lou N Q 2001 J. Phys. Chem. A 105 2956

    [21]

    Zhang J P, Yang H P, Han K L, Deng W Q, He G Z, Lou N Q 1997 J. Phys. Chem. A 101 7486

    [22]

    Zhang L, Chen M D, Wang M L, Han K L 2000 J. Chem. Phys. 112 7

    [23]

    Ju L P, Han K L, Zhang J Z H 2009 J. Comput. Chem. 30 305

    [24]

    Zhang J, Chu T S, Dong S L, Yuan S P, Fu A P, Dan Y B 2011 Chin. Phys. Lett. 28 093403

    [25]

    Yu Y J, Xu Q, Xu X W 2011 Chin. Phys. B 20 123402

    [26]

    Yue X F 2012 Chin. Phys. B 21 073401

    [27]

    Zhao J, Xu Y, Meng Q T 2010 Chin. Phys. B 19 063401

    [28]

    Yue D G, Zheng X Y, Liu H, Meng Q T 2009 Chin. Phys. B 18 1479

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  • Received Date:  24 June 2012
  • Accepted Date:  30 July 2012
  • Published Online:  20 November 2012

Influences of isotopic variant and collision energy on the stereodynamics of the N(4S)+H2 reactive system

  • 1. School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 264025, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11174117), the Precision Instruments Upgrading Project Fund of Shandong Province (Grant No. 2012SJGZ06), and the Science Fund of Ludong University for College Students (Grand No. 10y039)

Abstract: The influences of isotopic variant and collision energy on the stereodynamics in the N(4S)+H2 reaction are investigated by using the quasi-classical trajectory method on the calculated DMBE potential energy surface. The angular distributions of P(r), P(r) and P(r, r), which reflect the vector correlation of k-j' and k-k'-j', differential cross sections,integral cross sections are calculated and discussed in detail. Moreover,the influences of collision energy variant in a collision energy range of 25-80~kcal/mol in the three reactions N+H2,N+D2 and N+T2 are also studied The results indicate that the stereodynamic properties of the reactions are influenced by intermolecular isotope and collision energies.

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